N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 391721
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1n(c(c(c1C)CCNC(=O)CN1C(=O)CC(C1)c1ccccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CN1CC(CC1=O)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-4-25-16(3)19(15(2)23-25)10-11-22-20(26)14-24-13-18(12-21(24)27)17-8-6-5-7-9-17/h5-9,18H,4,10-14H2,1-3H3,(H,22,26)
• InChIKey: HEMDGTYHFQQUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4764595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1639585
• LogD (pH = 7.4): 1.1662647
• Log P: 1.1662941
• 摩尔折射率: 117.2855 cm^3
• 极化性: 40.276367 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7